Mrv0541 05061307142D          

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    6.1484   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7429   -1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392   -2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5355   -0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9318   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
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  9  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027798

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCCC(=O)CCC\C=C\C2=CC(OS(O)(=O)=O)=CC(O)=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O8S/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(26-27(22,23)24)11-16(20)17(13)18(21)25-12/h3,7,10-12,20H,2,4-6,8-9H2,1H3,(H,22,23,24)/b7-3+

> <INCHI_KEY>
GQAJNGUAQKYPCH-XVNBXDOJSA-N

> <FORMULA>
C18H22O8S

> <MOLECULAR_WEIGHT>
398.427

> <EXACT_MASS>
398.10353837

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.52954706960805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(16-hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
3.898852259333332

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.122124724623504

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.27997563630296

> <JCHEM_PKA_STRONGEST_BASIC>
-4.380882773470696

> <JCHEM_POLAR_SURFACE_AREA>
127.19999999999999

> <JCHEM_REFRACTIVITY>
98.33129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(16-hydroxy-3-methyl-1,7-dioxo-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecin-14-yl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Zearalenone 4-sulfate

> <CAS>
132505-04-5

$$$$